[1-(3,4-dimethoxyphenyl)propylideneamino]thiourea

C12H17N3O2S — CID 915555

IUPAC[1-(3,4-dimethoxyphenyl)propylideneamino]thiourea
SMILESCCC(=NNC(N)=S)c1ccc(OC)c(OC)c1
InChIInChI=1S/C12H17N3O2S/c1-4-9(14-15-12(13)18)8-5-6-10(16-2)11(7-8)17-3/h5-7H,4H2,1-3H3,(H3,13,15,18)
InChIKeyMYFFWICXRFLUJB-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.65
Rot. Bonds5

About [1-(3,4-dimethoxyphenyl)propylideneamino]thiourea

[1-(3,4-dimethoxyphenyl)propylideneamino]thiourea (PubChem CID 915555) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is [1-(3,4-dimethoxyphenyl)propylideneamino]thiourea.

Molecular Properties

Compound Name[1-(3,4-dimethoxyphenyl)propylideneamino]thiourea
PubChem CID915555
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name[1-(3,4-dimethoxyphenyl)propylideneamino]thiourea
SMILESCCC(=NNC(N)=S)c1ccc(OC)c(OC)c1
InChIInChI=1S/C12H17N3O2S/c1-4-9(14-15-12(13)18)8-5-6-10(16-2)11(7-8)17-3/h5-7H,4H2,1-3H3,(H3,13,15,18)
InChIKeyMYFFWICXRFLUJB-UHFFFAOYSA-N
XLogP1.65
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[1-(3,4-dimethoxyphenyl)propylideneamino]-3-propan-2-ylthiourea
CID 5024066
4-(carbamothioylhydrazinylidene)-4-(3,4-dimethoxyphenyl)butanoic acid
CID 4994062
1-butyl-3-[(E)-1-(3,4-dimethoxyphenyl)propylideneamino]thiourea
CID 18226943
[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]thiourea
CID 5355637
N-[(Z)-1-(3,4-dimethoxyphenyl)propylideneamino]benzamide
CID 40604063
[(E)-1-(3-aminophenyl)propylideneamino]thiourea
CID 25234550
N-[1-(3,4-dimethoxyphenyl)propylideneamino]pyridin-2-amine
CID 4831615
N-[1-(3-chlorophenyl)propylideneamino]-3,4-dimethoxybenzamide
CID 4168885
1-(3,4-dimethoxyphenyl)-3-[(Z)-1-phenylpropylideneamino]thiourea
CID 9216358
2-(4-bromophenoxy)-N-[(Z)-1-(3,4-dimethoxyphenyl)propylideneamino]acetamide
CID 6534157
N-[(Z)-1-(3,4-dimethoxyphenyl)propylideneamino]-4-[methyl(methylsulfonyl)amino]benzamide
CID 126143054
N-[(Z)-1-(3,4-dimethoxyphenyl)propylideneamino]-2-[(2-methylphenyl)methylsulfanyl]acetamide
CID 6525597

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dimethoxyphenyl)propylideneamino]thiourea?
The IUPAC name of [1-(3,4-dimethoxyphenyl)propylideneamino]thiourea (CID 915555) is [1-(3,4-dimethoxyphenyl)propylideneamino]thiourea.
What is the SMILES notation for [1-(3,4-dimethoxyphenyl)propylideneamino]thiourea?
The canonical SMILES for [1-(3,4-dimethoxyphenyl)propylideneamino]thiourea is CCC(=NNC(N)=S)c1ccc(OC)c(OC)c1.
What is the InChIKey of [1-(3,4-dimethoxyphenyl)propylideneamino]thiourea?
The InChIKey is MYFFWICXRFLUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-4-9(14-15-12(13)18)8-5-6-10(16-2)11(7-8)17-3/h5-7H,4H2,1-3H3,(H3,13,15,18).
What are the key properties of [1-(3,4-dimethoxyphenyl)propylideneamino]thiourea?
[1-(3,4-dimethoxyphenyl)propylideneamino]thiourea has a molecular weight of 267.35 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dimethoxyphenyl)propylideneamino]thiourea is sourced from PubChem (CID 915555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).